Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction

Journal Article · Wed May 14 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4876016· OSTI ID:22252841

Parrish, Robert M.; Hohenstein, Edward G.; Kokkila, Sara I. L.

We apply orbital-weighted least-squares tensor hypercontraction decomposition of the electron repulsion integrals to accelerate the coupled cluster singles and doubles (CCSD) method. Using accurate and flexible low-rank factorizations of the electron repulsion integral tensor, we are able to reduce the scaling of the most vexing particle-particle ladder term in CCSD from O(N{sup 6}) to O(N{sup 5}), with remarkably low error. Combined with a T{sub 1}-transformed Hamiltonian, this leads to substantial practical accelerations against an optimized density-fitted CCSD implementation.

• OSTI ID: 22252841
• Journal Information: Journal of Chemical Physics, Vol. 140, Issue 18; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
DECOMPOSITION
DENSITY
ELECTRONS
HAMILTONIANS
INTEGRALS
LEAST SQUARE FIT
PARTICLES
TENSORS